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MMsINC code: MMs02447082

Type: Ionized
Formula: C₁₁H₁₈N₃O₄+

SMILES:

O1C(C[NH2+]C)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H17N3O4/c1-6-5-14(11(17)13-10(6)16)9-3-7(15)8(18-9)4-12-2/h5,7-9,12,15H,3-4H2,1-2H3,(H,13,16,17)/p+1/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.157724 kcal/mol

Physical Properties
Molecular Weight: 256.282 g/mol	logS: -0.238	SlogP: -1.8889	Reactive groups: 0

Topological Properties
Globularity: 0.128891	Sterimol/B1: 2.52658	Sterimol/B2: 3.9285	Sterimol/B3: 5.29848
Sterimol/B4: 5.82427	Sterimol/L: 14.1982

Surface and Volume Properties
Accessible surface: 479.34	Positive charged surface: 360.856	Negative charged surface: 118.484	Volume: 237.75
Hydrophobic surface: 263.797	Hydrophilic surface: 215.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02447081
NCID-ZINC05188345